Molecule

ID:6457

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃O₃
Molecular Mass
246.1825696
Exact Mass
246.05037881
Charge
0
InChI
InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
InChIKey
RPRMYRPHNDGZOY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)C(=O)CC(=O)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.4777446
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4423199
LogD (pH = 7.4)
2.1832068
Log P
2.4468644
Molar Refractivity
53.5477
Polarizability
19.814142
Polar Surface Area
43.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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